2-[4-[(3E)-3-[2-(trifluoromethyl)-4a,9a-dihydrothioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol

C23H27F3N2OS — CID 25137855

IUPAC2-[4-[(3E)-3-[2-(trifluoromethyl)-4a,9a-dihydrothioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(CC/C=C2/c3ccccc3SC3C=CC(C(F)(F)F)=CC23)CC1
InChIInChI=1S/C23H27F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,20,22,29H,3,9-15H2/b18-5-
InChIKeyDTTVNHWDONBIKE-DVZOWYKESA-N
MW436.54 g/mol
LogP4.22
Rot. Bonds5

About 2-[4-[(3E)-3-[2-(trifluoromethyl)-4a,9a-dihydrothioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol

2-[4-[(3E)-3-[2-(trifluoromethyl)-4a,9a-dihydrothioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol (PubChem CID 25137855) has the molecular formula C23H27F3N2OS and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[4-[(3E)-3-[2-(trifluoromethyl)-4a,9a-dihydrothioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(3E)-3-[2-(trifluoromethyl)-4a,9a-dihydrothioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
PubChem CID25137855
Molecular FormulaC23H27F3N2OS
Molecular Weight436.54 g/mol
Exact Mass436.18
IUPAC Name2-[4-[(3E)-3-[2-(trifluoromethyl)-4a,9a-dihydrothioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(CC/C=C2/c3ccccc3SC3C=CC(C(F)(F)F)=CC23)CC1
InChIInChI=1S/C23H27F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,20,22,29H,3,9-15H2/b18-5-
InChIKeyDTTVNHWDONBIKE-DVZOWYKESA-N
XLogP4.22
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3E)-3-[2-(trifluoromethyl)-4a,9a-dihydrothioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[(3E)-3-[2-(trifluoromethyl)-4a,9a-dihydrothioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol (CID 25137855) is 2-[4-[(3E)-3-[2-(trifluoromethyl)-4a,9a-dihydrothioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(3E)-3-[2-(trifluoromethyl)-4a,9a-dihydrothioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[(3E)-3-[2-(trifluoromethyl)-4a,9a-dihydrothioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol is OCCN1CCN(CC/C=C2/c3ccccc3SC3C=CC(C(F)(F)F)=CC23)CC1.
What is the InChIKey of 2-[4-[(3E)-3-[2-(trifluoromethyl)-4a,9a-dihydrothioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol?
The InChIKey is DTTVNHWDONBIKE-DVZOWYKESA-N. The full InChI is InChI=1S/C23H27F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,20,22,29H,3,9-15H2/b18-5-.
What are the key properties of 2-[4-[(3E)-3-[2-(trifluoromethyl)-4a,9a-dihydrothioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol?
2-[4-[(3E)-3-[2-(trifluoromethyl)-4a,9a-dihydrothioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol has a molecular weight of 436.54 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3E)-3-[2-(trifluoromethyl)-4a,9a-dihydrothioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 25137855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).